N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide

C22H18N4O4S — CID 26164901

IUPACN-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide
SMILESCc1cccc(NC(=O)c2cccc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])c2)c1
InChIInChI=1S/C22H18N4O4S/c1-14-6-4-8-16(12-14)23-20(27)15-7-5-9-17(13-15)24-22(31)25-21(28)18-10-2-3-11-19(18)26(29)30/h2-13H,1H3,(H,23,27)(H2,24,25,28,31)
InChIKeyBSTXJMMNHSEYJQ-UHFFFAOYSA-N
MW434.48 g/mol
LogP4.28
Rot. Bonds5

About N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide

N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide (PubChem CID 26164901) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide
PubChem CID26164901
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC NameN-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide
SMILESCc1cccc(NC(=O)c2cccc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])c2)c1
InChIInChI=1S/C22H18N4O4S/c1-14-6-4-8-16(12-14)23-20(27)15-7-5-9-17(13-15)24-22(31)25-21(28)18-10-2-3-11-19(18)26(29)30/h2-13H,1H3,(H,23,27)(H2,24,25,28,31)
InChIKeyBSTXJMMNHSEYJQ-UHFFFAOYSA-N
XLogP4.28
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide
CID 26167245
N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 26165046
N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide
CID 26164526
N-(3-methylphenyl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 26164899
2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 924125
N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide
CID 1339443
4-bromo-N-(3-methylphenyl)-3-nitrobenzamide
CID 8713916
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
N'-(3-methylphenyl)-2-nitrobenzohydrazide
CID 141479150
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17079846
N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1345056
N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7732929

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide (CID 26164901) is N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide is Cc1cccc(NC(=O)c2cccc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])c2)c1.
What is the InChIKey of N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide?
The InChIKey is BSTXJMMNHSEYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-14-6-4-8-16(12-14)23-20(27)15-7-5-9-17(13-15)24-22(31)25-21(28)18-10-2-3-11-19(18)26(29)30/h2-13H,1H3,(H,23,27)(H2,24,25,28,31).
What are the key properties of N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide?
N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide has a molecular weight of 434.48 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 26164901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).